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MMsINC code: MMs00402321

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O1CCN(CC1)CCCNC(=O)Nc1cnc2c(cc(cc2)C)c1O

InChI:

InChI=1/C18H24N4O3/c1-13-3-4-15-14(11-13)17(23)16(12-20-15)21-18(24)19-5-2-6-22-7-9-25-10-8-22/h3-4,11-12H,2,5-10H2,1H3,(H,20,23)(H2,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2623 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.51984	SlogP: 2.09262	Reactive groups: 0

Topological Properties
Globularity: 0.0141086	Sterimol/B1: 2.73251	Sterimol/B2: 2.89209	Sterimol/B3: 3.29381
Sterimol/B4: 5.73548	Sterimol/L: 21.5015

Surface and Volume Properties
Accessible surface: 636.85	Positive charged surface: 493.14	Negative charged surface: 138.034	Volume: 332.625
Hydrophobic surface: 496.736	Hydrophilic surface: 140.114

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00402322
ASINEX-ZINC04907835